2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide

C21H16N2O3S — CID 3553085

IUPAC2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2S(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-17-12-10-16(11-13-17)23-21(24)18-7-3-5-9-20(18)27(25)19-8-4-2-6-15(19)14-22/h2-13H,1H3,(H,23,24)
InChIKeyZCGMIZTTYUXOHF-UHFFFAOYSA-N
MW376.44 g/mol
LogP3.99
Rot. Bonds5

About 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide

2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide (PubChem CID 3553085) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide.

Molecular Properties

Compound Name2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide
PubChem CID3553085
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide
SMILESCOc1ccc(NC(=O)c2ccccc2S(=O)c2ccccc2C#N)cc1
InChIInChI=1S/C21H16N2O3S/c1-26-17-12-10-16(11-13-17)23-21(24)18-7-3-5-9-20(18)27(25)19-8-4-2-6-15(19)14-22/h2-13H,1H3,(H,23,24)
InChIKeyZCGMIZTTYUXOHF-UHFFFAOYSA-N
XLogP3.99
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide?
The IUPAC name of 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide (CID 3553085) is 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide.
What is the SMILES notation for 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide?
The canonical SMILES for 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide is COc1ccc(NC(=O)c2ccccc2S(=O)c2ccccc2C#N)cc1.
What is the InChIKey of 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide?
The InChIKey is ZCGMIZTTYUXOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-26-17-12-10-16(11-13-17)23-21(24)18-7-3-5-9-20(18)27(25)19-8-4-2-6-15(19)14-22/h2-13H,1H3,(H,23,24).
What are the key properties of 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide?
2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide has a molecular weight of 376.44 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanophenyl)sulfinyl-N-(4-methoxyphenyl)benzamide is sourced from PubChem (CID 3553085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).